COMPUTACIÓN COMPUTACIÓN CIENTÍFICACIENTÍFICA

Definición: de WikipediaDefinición: de Wikipedia Scientific computingScientific computing (or (or computational sciencecomputational science) is ) is

the field of study concerned with constructing the field of study concerned with constructing mathematical models and numerical solution mathematical models and numerical solution techniques and using computers to analyze and solve techniques and using computers to analyze and solve scientific and engineering problems. In practical use, it scientific and engineering problems. In practical use, it is typically the application of is typically the application of computer simulationcomputer simulation and and other forms of other forms of computationcomputation to problems in various to problems in various scientific disciplines.scientific disciplines.

The field is distinct from The field is distinct from computer sciencecomputer science (the (the mathematical study of mathematical study of computationcomputation, , computerscomputers and and information processinginformation processing). It is also different from theory ). It is also different from theory and experiment which are the traditional forms of and experiment which are the traditional forms of science and engineering. The scientific computing science and engineering. The scientific computing approach is to gain understanding, mainly through the approach is to gain understanding, mainly through the analysis of mathematical models implemented on analysis of mathematical models implemented on computerscomputers..

AlcancesAlcances Scientists and engineers develop Scientists and engineers develop computer programscomputer programs

, , application softwareapplication software, that model systems being , that model systems being studied and run these programs with various sets of studied and run these programs with various sets of input parameters. Typically, these models require input parameters. Typically, these models require massive amounts of calculations (usually massive amounts of calculations (usually floating-pointfloating-point) and are often executed on ) and are often executed on supercomputerssupercomputers ( (computercomputer that leads the world in that leads the world in terms of processing capacity, particularly speed of terms of processing capacity, particularly speed of calculation) or calculation) or distributed computingdistributed computing platforms. platforms.

Numerical analysis is an important technique Numerical analysis is an important technique used in scientific computing. Numerical used in scientific computing. Numerical simulations have different objectives simulations have different objectives depending on the nature of the task being depending on the nature of the task being simulatedsimulated

Objetivos concretos en otras disciplinas distintas de Objetivos concretos en otras disciplinas distintas de computación:computación:

Reconstruct and Reconstruct and understand known understand known events (e.g., events (e.g., earthquake, tsunamis earthquake, tsunamis and other natural and other natural disasters). disasters).

Optimise known Optimise known scenarios (e.g., scenarios (e.g., technical and technical and manufacturing manufacturing processes). processes).

Predict future or Predict future or unobserved situations unobserved situations (e.g., weather, sub-(e.g., weather, sub-atomic particle atomic particle behaviour).behaviour).

Algorithms and mathematical methodsAlgorithms and mathematical methods used in scientific used in scientific computing are varied.computing are varied.

Commonly applied methods include: Commonly applied methods include:

Numerical analysis Numerical analysis Application of Application of Taylor seriesTaylor series as convergent and asymptotic series as convergent and asymptotic series Computing derivatives by Computing derivatives by Automatic differentiationAutomatic differentiation (AD) (AD) Computing derivatives by finite differences Computing derivatives by finite differences High order difference approximations via Taylor series and High order difference approximations via Taylor series and

Richardson extrapolationRichardson extrapolation Methods for integration on a uniform mesh: rectangle rule, trapezoid rule, Methods for integration on a uniform mesh: rectangle rule, trapezoid rule,

midpoint rule, Simpson's rule midpoint rule, Simpson's rule Runge Kutta methodRunge Kutta method for solving ordinary differential equations for solving ordinary differential equations Monte Carlo methodsMonte Carlo methods Numerical Linear Algebra Numerical Linear Algebra Computing the LU factors by Computing the LU factors by Gaussian eliminationGaussian elimination Choleski factorizationsCholeski factorizations Discrete Fourier transformDiscrete Fourier transform and applications. and applications. Newton's methodNewton's method Time stepping methods for dynamical systems Time stepping methods for dynamical systems

Algorithms and mathematical methodsAlgorithms and mathematical methods used in scientific used in scientific computing are varied.computing are varied.

Commonly applied methods include: Commonly applied methods include:

Numerical analysis Numerical analysis Application of Application of Taylor seriesTaylor series as convergent and asymptotic series as convergent and asymptotic series Computing derivatives by Computing derivatives by Automatic differentiationAutomatic differentiation (AD) (AD) Computing derivatives by finite differences Computing derivatives by finite differences High order difference approximations via Taylor series and High order difference approximations via Taylor series and

Richardson extrapolationRichardson extrapolation Methods for integration on a uniform mesh: rectangle rule, trapezoid rule, Methods for integration on a uniform mesh: rectangle rule, trapezoid rule,

midpoint rule, Simpson's rule midpoint rule, Simpson's rule Runge Kutta methodRunge Kutta method for solving ordinary differential equations for solving ordinary differential equations Monte Carlo methodsMonte Carlo methods Numerical Linear Algebra Numerical Linear Algebra Computing the LU factors by Computing the LU factors by Gaussian eliminationGaussian elimination Choleski factorizationsCholeski factorizations Discrete Fourier transformDiscrete Fourier transform and applications. and applications. Newton's methodNewton's method Time stepping methods for dynamical systems Time stepping methods for dynamical systems

LenguajesLenguajes

Programming languages commonly used Programming languages commonly used for the more mathematical aspects of for the more mathematical aspects of scientific computing applications include scientific computing applications include FortranFortran, , MATLABMATLAB, , GNU OctaveGNU Octave, , Num-Python, Sci-PythonNum-Python, Sci-Python and and PDLPDL. .

The more computationally-intensive The more computationally-intensive aspects of scientific computing will often aspects of scientific computing will often utilize some variation of utilize some variation of CC or Fortran. or Fortran.

Computational science application programs often model real-world Computational science application programs often model real-world changing conditions, such as:changing conditions, such as: weather,weather, air flow around a plane,air flow around a plane, automobile body distortions in a crash,automobile body distortions in a crash, the motion of stars in a galaxy, the motion of stars in a galaxy, an explosive device, etc. an explosive device, etc.

Such programs might create a 'logical mesh' in computer memory where Such programs might create a 'logical mesh' in computer memory where each item corresponds to an area in space and contains information each item corresponds to an area in space and contains information about that space relevant to the model. about that space relevant to the model.

For example, in weather models, each item might be a square kilometer; For example, in weather models, each item might be a square kilometer; with land elevation, current wind direction, humidity, temperature, with land elevation, current wind direction, humidity, temperature, pressure, etc. pressure, etc.

The program would calculate the likely next state based on the current The program would calculate the likely next state based on the current state, in simulated time steps, solving equations that describe how the state, in simulated time steps, solving equations that describe how the system operates; and then repeat the process to calculate the next system operates; and then repeat the process to calculate the next state.state.

ContextoContexto The term The term computational scientistcomputational scientist is used to describe is used to describe

someone skilled in scientific computing. This person is someone skilled in scientific computing. This person is usually a scientist, an engineer or an applied usually a scientist, an engineer or an applied mathematician who applies high-performance computers in mathematician who applies high-performance computers in different ways to advance the state-of-the-art in their different ways to advance the state-of-the-art in their respective applied disciplines in physics, chemistry or respective applied disciplines in physics, chemistry or engineering. Scientific computing has increasingly also engineering. Scientific computing has increasingly also impacted on other areas including economics, biology and impacted on other areas including economics, biology and medicine.medicine.

Computational science is now commonly considered a third Computational science is now commonly considered a third mode of mode of sciencescience, complementing and adding to , complementing and adding to experimentationexperimentation//observationobservation and and theorytheory. This thesis has . This thesis has been propounded by many, including been propounded by many, including Stephen WolframStephen Wolfram (most notably in his book (most notably in his book A New Kind of ScienceA New Kind of Science), and ), and Jürgen SchmidhuberJürgen Schmidhuber

RevistasRevistasScientific Computing WorldScientific Computing World

Scientific Computing WorldScientific Computing World is is Europe's premier magazine Europe's premier magazine devoted to the computing and devoted to the computing and information technology needs of information technology needs of those in science, engineering, those in science, engineering, technology and medicine. It technology and medicine. It reports on research, reports on research, development, testing, and development, testing, and laboratory analysis (including laboratory analysis (including QA/QC). Particularly known for its QA/QC). Particularly known for its authoritative reviews of authoritative reviews of maths/stats software, the maths/stats software, the magazine also covers Laboratory magazine also covers Laboratory Information Management Systems Information Management Systems (LIMS), and computing in (LIMS), and computing in chemistry, physics, and life chemistry, physics, and life sciences.sciences.

SIAM Journal on Scientific Computing

The SIAM Journal on Scientific The SIAM Journal on Scientific Computing contains research articles Computing contains research articles on numerical methods and on numerical methods and techniques for scientific computation. techniques for scientific computation. Papers address computational issues Papers address computational issues relevant to the solution of scientific or relevant to the solution of scientific or engineering problems and generally engineering problems and generally include computational results include computational results demonstrating the effectiveness of demonstrating the effectiveness of the proposed techniques. the proposed techniques.

Publication InformationPublication Information Computational Results for Scientific and Computational Results for Scientific and

Engineering ProblemsEngineering Problems ISSN Print: 1064-8275Print: 1064-8275 Electronic: 1095-7197Electronic: 1095-7197

SCIENTIFIC COMPUTING: An Introductory Survey,SCIENTIFIC COMPUTING: An Introductory Survey, Second Edition Second Edition

by by Michael T. HeathMichael T. Heath, published by , published by McGraw-HillMcGraw-Hill, New York, 2002, New York, 2002

Table of ContentsTable of Contents

Scientific ComputingScientific Computing Systems of Linear EquationsSystems of Linear Equations Linear Least SquaresLinear Least Squares Eigenvalue ProblemsEigenvalue Problems Nonlinear EquationsNonlinear Equations Optimization Optimization InterpolationInterpolation Numerical Integration and DifferentiationNumerical Integration and Differentiation Initial Value Problems for Ordinary Differential EquationsInitial Value Problems for Ordinary Differential Equations Boundary Value Problems for Ordinary Differential EquationsBoundary Value Problems for Ordinary Differential Equations Partial Differential EquationsPartial Differential Equations Fast Fourier TransformFast Fourier Transform Random Numbers and Stochastic SimulationRandom Numbers and Stochastic Simulation BibliographyBibliography

EducaciónEducación Scientific computation is most often studied through an Scientific computation is most often studied through an

applied mathematicsapplied mathematics or or computer sciencecomputer science program, or within a program, or within a standard mathematics, sciences, or engineering program. However, standard mathematics, sciences, or engineering program. However, there are increasingly many there are increasingly many B.S.B.S. programs in computational science, programs in computational science, notably at notably at SUNY-BrockportSUNY-Brockport ( (Capital UniversityCapital University of Ohio offers a well- of Ohio offers a well-known minor program in computational studies that was one of the known minor program in computational studies that was one of the first first NSFNSF-funded programs in the field). There are also -funded programs in the field). There are also master's degreesmaster's degrees in computational science or scientific computation, in computational science or scientific computation, including the including the Sloan FoundationSloan Foundation's professional science master's 's professional science master's programs . The programs . The University of WaterlooUniversity of Waterloo in Canada offers a B.Math in in Canada offers a B.Math in computational mathematics and a Master's program in scientific computational mathematics and a Master's program in scientific computing as well. Some schools also offer the Ph.D. in computational computing as well. Some schools also offer the Ph.D. in computational science, computational engineering, computational science and science, computational engineering, computational science and engineering, or scientific computation, such as the engineering, or scientific computation, such as the University of Texas at AustinUniversity of Texas at Austin Institute for Computational Engineering Institute for Computational Engineering and Sciences (ICES), and Sciences (ICES), McMaster UniversityMcMaster University School of Computational School of Computational Engineering and Science, Engineering and Science, Purdue UniversityPurdue University, and , and UCSBUCSB. At some . At some institutions a specialization in scientific computation can be earned as institutions a specialization in scientific computation can be earned as a "minor" within another program (which may be at varying levels).a "minor" within another program (which may be at varying levels).

There are also programs in areas such as There are also programs in areas such as computational physicscomputational physics, , computational chemistrycomputational chemistry, etc., etc.

Campos relacionadosCampos relacionados Bioinformatics Bioinformatics Cheminformatics Cheminformatics Chemometrics Chemometrics Computational chemistry Computational chemistry Computational biologyComputational biology Computational mechanics Computational mechanics Computational physics Computational physics Computational Electromagnetics Computational Electromagnetics Computational fluid dynamics Computational fluid dynamics Computational economics Computational economics Environmental simulations Environmental simulations Financial modeling Financial modeling Geographic information system (GIS) Geographic information system (GIS) Numerical weather prediction Numerical weather prediction

ChemometricsChemometrics Chemometrics is the science of relating Chemometrics is the science of relating

measurements made on a chemical system or measurements made on a chemical system or process to the state of the system via application process to the state of the system via application of mathematical or statistical methods.of mathematical or statistical methods.

Chemometric research spans a wide area of Chemometric research spans a wide area of different methods which can be applied in different methods which can be applied in chemistry. There are techniques for collecting chemistry. There are techniques for collecting good data (optimization of experimental good data (optimization of experimental parameters, parameters, design of experimentsdesign of experiments, , calibrationcalibration, , signal processingsignal processing) and for getting information ) and for getting information from these data (from these data (statisticsstatistics, , pattern recognitionpattern recognition, , modelingmodeling, structure-property-relationship , structure-property-relationship estimations).estimations).

Chemometrics tries to build a bridge between the Chemometrics tries to build a bridge between the methods and their application in chemistry.methods and their application in chemistry.

Computational ChemistryComputational Chemistry Computational chemistryComputational chemistry is a branch of is a branch of chemistrychemistry

that uses the results of that uses the results of theoretical chemistrytheoretical chemistry incorporated into efficient incorporated into efficient computer programscomputer programs to to calculate the structures and properties of calculate the structures and properties of moleculesmolecules and solids, applying these programs to real and solids, applying these programs to real chemicalchemical problems. Examples of such properties are structure problems. Examples of such properties are structure (i.e. the expected positions of the constituent atoms), (i.e. the expected positions of the constituent atoms), energyenergy and and interaction energyinteraction energy, , chargescharges, , dipolesdipoles and and higher higher multipole momentsmultipole moments, , vibrational frequenciesvibrational frequencies, , reactivityreactivity or other or other spectroscopicspectroscopic quantitities, and quantitities, and cross sectionscross sections for for collisioncollision with other particles. The with other particles. The term term computational chemistrycomputational chemistry is also sometimes is also sometimes used to cover any of the areas of used to cover any of the areas of sciencescience that overlap that overlap between between computer sciencecomputer science and and chemistrychemistry. . Electronic configurationElectronic configuration theory is the largest theory is the largest subdiscipline of computational chemistry.subdiscipline of computational chemistry.

CheminformaticsCheminformatics

CheminformaticsCheminformatics is the use of is the use of computer and computer and informationalinformational techniques, applied to a range of techniques, applied to a range of problems in the field of problems in the field of chemistrychemistry. . Also known as Also known as chemoinformaticschemoinformatics and and chemical informaticschemical informatics. These . These in silicoin silico techniques are used in techniques are used in pharmaceuticalpharmaceutical companies in the companies in the process of process of drug discoverydrug discovery..

BioinformaticsBioinformatics BioinformaticsBioinformatics and and computational biologycomputational biology

involve the use of techniques including involve the use of techniques including applied mathematicsapplied mathematics, , informaticsinformatics, , statisticsstatistics, , computer sciencecomputer science, , artificial intelligenceartificial intelligence, , chemistrychemistry and and biochemistrybiochemistry to solve to solve biologicalbiological problems usually on the problems usually on the molecularmolecular level. level. Research in computational biology often Research in computational biology often overlaps with overlaps with systems biologysystems biology. Major research . Major research efforts in the field include efforts in the field include sequence alignmentsequence alignment, , gene findinggene finding, , genome assemblygenome assembly, , protein structure alignmentprotein structure alignment, , protein structure predictionprotein structure prediction, prediction of , prediction of gene expressiongene expression and and protein-protein interactionsprotein-protein interactions, and the modeling , and the modeling of of evolutionevolution..

Information TechnologyInformation Technology ITIT is concerned with the use of is concerned with the use of technologytechnology in in

managing and processing informationmanaging and processing information, especially in large , especially in large organizations.organizations.

In particular, IT deals with the use of In particular, IT deals with the use of electronicelectronic computerscomputers and computer software to convert, store, protect, process, and computer software to convert, store, protect, process, transmit, and retrieve information. For that reason, transmit, and retrieve information. For that reason, computer professionals are often called IT specialists or computer professionals are often called IT specialists or Business Process Consultants, and the division of a Business Process Consultants, and the division of a company or university that deals with software technology company or university that deals with software technology is often called the IT department. Other names for the latter is often called the IT department. Other names for the latter are information services (IS) or management information are information services (IS) or management information services (MIS), managed service providers (MSP).services (MIS), managed service providers (MSP).

Information and Information and Communication TechnologyCommunication Technology

In the United Kingdom education system, information In the United Kingdom education system, information technology was formally integrated into the school technology was formally integrated into the school curriculum when the National Curriculum was devised. It curriculum when the National Curriculum was devised. It was quickly realised that the work covered was useful in all was quickly realised that the work covered was useful in all subjects. With the arrival of the Internet and the broadband subjects. With the arrival of the Internet and the broadband connections to all schools, the application of IT knowledge, connections to all schools, the application of IT knowledge, skills and understanding in all subjects became a reality. skills and understanding in all subjects became a reality. This change in emphasis has resulted in a change of name This change in emphasis has resulted in a change of name from Information Technology to Information and from Information Technology to Information and Communication Technology (ICT). ICT in Education can be Communication Technology (ICT). ICT in Education can be understood as the application of digital equipment to all understood as the application of digital equipment to all aspects of teaching and learning. It is present in almost all aspects of teaching and learning. It is present in almost all schools and is of growing influence.schools and is of growing influence.

The growth of use of Information and Communications The growth of use of Information and Communications Technology and its tools in the field of Education has seen Technology and its tools in the field of Education has seen tremendous growth in the recent past. Technology has tremendous growth in the recent past. Technology has entered the classroom in a big way to become part of the entered the classroom in a big way to become part of the teaching and learning process.teaching and learning process.